Property Definitions
The following is a list of all Property Definitions available within ColabFit.
| Property Definition Short Name | Title | Description |
|---|---|---|
| atomic-forces | Atomic forces from a static calculation | Atomic forces from a calculation of a static configuration. |
| potential-energy | Potential energy from a static calculation | Potential energy from a calculation of a static configuration. Energies may be specified to be per-atom or supercell. If a reference energy has been used and is know, this may be specified as well. |
| cauchy-stress | Cauchy stress tensor from a static calculation | Full 3x3 Cauchy stress tensor from a calculation of a static configuration. |
| formation-energy | Formation energy from a static calculation | Formation energy from a calculation of a static configuration which uses non-atomic systems to compute reference energies. Energies must be specified to be per-atom if true. If the reference energies are known, this must be specified as well. |
| free-energy | Free energy from a static calculation | Free energy from a calculation of a static configuration. Energies must be specified to be per-atom or supercell. If a reference energy has been used, this must be specified as well. |
| atomization-energy | Atomization energy from a static calculation | Formation energy from a calculation of a static configuration which uses atomic systems to compute reference energies. Energies must be specified to be per-atom if true. If the reference energies are known, these must be specified as well. |
| band-gap | Band gap energy from a static calculation | Band gap energy from a calculation of a static configuration. |
| adsorption-energy | Adsorption energy from a static calculation | Adsorption energy from a calculation of a static configuration which uses non-atomic systems to compute reference energies. Energies must be specified to be per-atom if true. If the reference energies are known, this must be specified as well. |